molecular dynamics Article 41 Molecular Dynamics Simulation 34 chemistry 31 human 29 metabolism 27 Humans 26 nonhuman 22 controlled study 21 unclassified drug 17 Computational Biology 15 binding site 15 biology 14 protein conformation 14 genetics 13 molecular docking 13 protein binding 13 Protein Binding 12 Protein Conformation 12 SARS-CoV-2 12 binding affinity 12 drug effect 12 computer model 11 procedures 11 Binding Sites 10 COVID-19 10 Severe acute respiratory syndrome coronavirus 2 10 protein structure 10 Molecular Docking Simulation 9 computer simulation 9